5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide

C28H25ClFN7O3 — CID 171350876

IUPAC5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)c1
InChIInChI=1S/C28H25ClFN7O3/c1-17-9-34-37(14-17)15-20-3-2-18(10-32-20)11-33-26(38)19-8-21(13-31-12-19)36-7-6-28(16-36)24-23(35-27(39)40-28)5-4-22(29)25(24)30/h2-5,8-10,12-14H,6-7,11,15-16H2,1H3,(H,33,38)(H,35,39)/t28-/m1/s1
InChIKeyCKAXHHJAPBSNRU-MUUNZHRXSA-N
MW562.01 g/mol
LogP4.42
Rot. Bonds6

About 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide

5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 171350876) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID171350876
Molecular FormulaC28H25ClFN7O3
Molecular Weight562.01 g/mol
Exact Mass561.17
IUPAC Name5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)c1
InChIInChI=1S/C28H25ClFN7O3/c1-17-9-34-37(14-17)15-20-3-2-18(10-32-20)11-33-26(38)19-8-21(13-31-12-19)36-7-6-28(16-36)24-23(35-27(39)40-28)5-4-22(29)25(24)30/h2-5,8-10,12-14H,6-7,11,15-16H2,1H3,(H,33,38)(H,35,39)/t28-/m1/s1
InChIKeyCKAXHHJAPBSNRU-MUUNZHRXSA-N
XLogP4.42
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 171350876) is 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide is Cc1cnn(Cc2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)c1.
What is the InChIKey of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is CKAXHHJAPBSNRU-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-17-9-34-37(14-17)15-20-3-2-18(10-32-20)11-33-26(38)19-8-21(13-31-12-19)36-7-6-28(16-36)24-23(35-27(39)40-28)5-4-22(29)25(24)30/h2-5,8-10,12-14H,6-7,11,15-16H2,1H3,(H,33,38)(H,35,39)/t28-/m1/s1.
What are the key properties of 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 562.01 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(4-methylpyrazol-1-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 171350876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).