N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

C33H36ClF2N7O4 — CID 155696009

IUPACN-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C33H36ClF2N7O4/c1-3-31(44)40-24-13-25(28(45-2)14-27(24)41-9-6-19(7-10-41)42-16-21-12-20(42)17-46-21)39-29-15-30(38-18-37-29)43-26(8-11-47-43)32-22(35)4-5-23(36)33(32)34/h3-5,13-15,18-21,26H,1,6-12,16-17H2,2H3,(H,40,44)(H,37,38,39)/t20-,21-,26+/m0/s1
InChIKeySEHVEFZLXVWCLQ-ISJBWFOZSA-N
MW668.15 g/mol
LogP5.61
Rot. Bonds9

About N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155696009) has the molecular formula C33H36ClF2N7O4 and a molecular weight of 668.15 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID155696009
Molecular FormulaC33H36ClF2N7O4
Molecular Weight668.15 g/mol
Exact Mass667.25
IUPAC NameN-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C33H36ClF2N7O4/c1-3-31(44)40-24-13-25(28(45-2)14-27(24)41-9-6-19(7-10-41)42-16-21-12-20(42)17-46-21)39-29-15-30(38-18-37-29)43-26(8-11-47-43)32-22(35)4-5-23(36)33(32)34/h3-5,13-15,18-21,26H,1,6-12,16-17H2,2H3,(H,40,44)(H,37,38,39)/t20-,21-,26+/m0/s1
InChIKeySEHVEFZLXVWCLQ-ISJBWFOZSA-N
XLogP5.61
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.15
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 155696009) is N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is SEHVEFZLXVWCLQ-ISJBWFOZSA-N. The full InChI is InChI=1S/C33H36ClF2N7O4/c1-3-31(44)40-24-13-25(28(45-2)14-27(24)41-9-6-19(7-10-41)42-16-21-12-20(42)17-46-21)39-29-15-30(38-18-37-29)43-26(8-11-47-43)32-22(35)4-5-23(36)33(32)34/h3-5,13-15,18-21,26H,1,6-12,16-17H2,2H3,(H,40,44)(H,37,38,39)/t20-,21-,26+/m0/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 668.15 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-(2-chloro-3,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155696009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).