N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine

C28H31ClF2N4S — CID 155380032

IUPACN-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
SMILESC=CCNC[C@H]1CC2=C(C3=NC(C(C)F)CC=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C28H31ClF2N4S/c1-3-11-32-15-18-13-24-26(23-7-4-6-22(33-23)17(2)30)27(20-10-9-19(31)14-21(20)29)34-28(35(24)16-18)25-8-5-12-36-25/h3-5,7,9-10,12,14,17-18,22,25,27,32H,1,6,8,11,13,15-16H2,2H3/t17?,18-,22?,25?,27+/m1/s1
InChIKeyBUUPZOAQEDBWBG-VXLRSOGESA-N
MW529.10 g/mol
LogP6.43
Rot. Bonds8

About N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine

N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine (PubChem CID 155380032) has the molecular formula C28H31ClF2N4S and a molecular weight of 529.10 g/mol. Its IUPAC name is N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
PubChem CID155380032
Molecular FormulaC28H31ClF2N4S
Molecular Weight529.10 g/mol
Exact Mass528.19
IUPAC NameN-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
SMILESC=CCNC[C@H]1CC2=C(C3=NC(C(C)F)CC=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C28H31ClF2N4S/c1-3-11-32-15-18-13-24-26(23-7-4-6-22(33-23)17(2)30)27(20-10-9-19(31)14-21(20)29)34-28(35(24)16-18)25-8-5-12-36-25/h3-5,7,9-10,12,14,17-18,22,25,27,32H,1,6,8,11,13,15-16H2,2H3/t17?,18-,22?,25?,27+/m1/s1
InChIKeyBUUPZOAQEDBWBG-VXLRSOGESA-N
XLogP6.43
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.10
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine (CID 155380032) is N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine is C=CCNC[C@H]1CC2=C(C3=NC(C(C)F)CC=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1.
What is the InChIKey of N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The InChIKey is BUUPZOAQEDBWBG-VXLRSOGESA-N. The full InChI is InChI=1S/C28H31ClF2N4S/c1-3-11-32-15-18-13-24-26(23-7-4-6-22(33-23)17(2)30)27(20-10-9-19(31)14-21(20)29)34-28(35(24)16-18)25-8-5-12-36-25/h3-5,7,9-10,12,14,17-18,22,25,27,32H,1,6,8,11,13,15-16H2,2H3/t17?,18-,22?,25?,27+/m1/s1.
What are the key properties of N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine has a molecular weight of 529.10 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 155380032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).