2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C25H26ClF2N5O3 — CID 122186888

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)C(F)(F)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClF2N5O3/c26-17-4-1-3-15(9-17)21(14-34)33-8-2-7-32-13-16(10-20(32)23(33)36)19-5-6-29-24(31-19)30-18-11-22(35)25(27,28)12-18/h1,3-6,9-10,13,18,21-22,34-35H,2,7-8,11-12,14H2,(H,29,30,31)/t18-,21-,22+/m1/s1
InChIKeyYLQJWFUKPPUOHJ-QIJUGHKUSA-N
MW517.96 g/mol
LogP3.75
Rot. Bonds6

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 122186888) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID122186888
Molecular FormulaC25H26ClF2N5O3
Molecular Weight517.96 g/mol
Exact Mass517.17
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)C(F)(F)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClF2N5O3/c26-17-4-1-3-15(9-17)21(14-34)33-8-2-7-32-13-16(10-20(32)23(33)36)19-5-6-29-24(31-19)30-18-11-22(35)25(27,28)12-18/h1,3-6,9-10,13,18,21-22,34-35H,2,7-8,11-12,14H2,(H,29,30,31)/t18-,21-,22+/m1/s1
InChIKeyYLQJWFUKPPUOHJ-QIJUGHKUSA-N
XLogP3.75
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 122186888) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)C(F)(F)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is YLQJWFUKPPUOHJ-QIJUGHKUSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c26-17-4-1-3-15(9-17)21(14-34)33-8-2-7-32-13-16(10-20(32)23(33)36)19-5-6-29-24(31-19)30-18-11-22(35)25(27,28)12-18/h1,3-6,9-10,13,18,21-22,34-35H,2,7-8,11-12,14H2,(H,29,30,31)/t18-,21-,22+/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 517.96 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 122186888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).