N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide

C27H29ClF3N7O2S2 — CID 155648034

IUPACN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide
SMILESCCC1CCN(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1
InChIInChI=1S/C27H29ClF3N7O2S2/c1-2-16-5-9-36(10-6-16)42(39,40)35-18-14-22-23(21-7-11-38(34-21)27(30)31)24(19-4-3-17(29)13-20(19)28)33-25(37(22)15-18)26-32-8-12-41-26/h3-4,7-8,11-13,16,18,24,27,35H,2,5-6,9-10,14-15H2,1H3/t18-,24-/m0/s1
InChIKeyHXNQHFCIEDVFSW-UUOWRZLLSA-N
MW640.16 g/mol
LogP5.47
Rot. Bonds8

About N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide

N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide (PubChem CID 155648034) has the molecular formula C27H29ClF3N7O2S2 and a molecular weight of 640.16 g/mol. Its IUPAC name is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide
PubChem CID155648034
Molecular FormulaC27H29ClF3N7O2S2
Molecular Weight640.16 g/mol
Exact Mass639.15
IUPAC NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide
SMILESCCC1CCN(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1
InChIInChI=1S/C27H29ClF3N7O2S2/c1-2-16-5-9-36(10-6-16)42(39,40)35-18-14-22-23(21-7-11-38(34-21)27(30)31)24(19-4-3-17(29)13-20(19)28)33-25(37(22)15-18)26-32-8-12-41-26/h3-4,7-8,11-13,16,18,24,27,35H,2,5-6,9-10,14-15H2,1H3/t18-,24-/m0/s1
InChIKeyHXNQHFCIEDVFSW-UUOWRZLLSA-N
XLogP5.47
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide with MolForge

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Related Compounds

(3S)-N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-fluoropyrrolidine-1-sulfonamide
CID 155380633
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-(4-ethylpiperidin-1-yl)ethanesulfonamide
CID 155648042
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylsulfonylazetidine-1-sulfonamide
CID 155380648
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
CID 155648056
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxy-4-phenylpiperidine-1-sulfonamide
CID 155380624
carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
CID 162246117
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
CID 155380513
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxypropane-1-sulfonamide
CID 155380649
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-N-(1,3-thiazol-2-ylmethylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155380451
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-pyridin-2-ylmethanesulfonamide
CID 159501428
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide
CID 155380379
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide
CID 155380831

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide?
The IUPAC name of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide (CID 155648034) is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide?
The canonical SMILES for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide is CCC1CCN(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1.
What is the InChIKey of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide?
The InChIKey is HXNQHFCIEDVFSW-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2S2/c1-2-16-5-9-36(10-6-16)42(39,40)35-18-14-22-23(21-7-11-38(34-21)27(30)31)24(19-4-3-17(29)13-20(19)28)33-25(37(22)15-18)26-32-8-12-41-26/h3-4,7-8,11-13,16,18,24,27,35H,2,5-6,9-10,14-15H2,1H3/t18-,24-/m0/s1.
What are the key properties of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide?
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide has a molecular weight of 640.16 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide is sourced from PubChem (CID 155648034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).