4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide

C22H25F2N7O3 — CID 118878137

IUPAC4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc(CO)n1
InChIInChI=1S/C22H25F2N7O3/c1-25-19(33)17-7-12(6-13(11-32)27-17)28-21-26-5-4-18(29-21)30-9-14-2-3-15(10-30)31(14)20(34)16-8-22(16,23)24/h4-7,14-16,32H,2-3,8-11H2,1H3,(H,25,33)(H,26,27,28,29)/t14-,15+,16-/m0/s1
InChIKeyDDSWYIFIOLPNTC-XHSDSOJGSA-N
MW473.48 g/mol
LogP1.30
Rot. Bonds6

About 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide

4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide (PubChem CID 118878137) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide
PubChem CID118878137
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Name4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc(CO)n1
InChIInChI=1S/C22H25F2N7O3/c1-25-19(33)17-7-12(6-13(11-32)27-17)28-21-26-5-4-18(29-21)30-9-14-2-3-15(10-30)31(14)20(34)16-8-22(16,23)24/h4-7,14-16,32H,2-3,8-11H2,1H3,(H,25,33)(H,26,27,28,29)/t14-,15+,16-/m0/s1
InChIKeyDDSWYIFIOLPNTC-XHSDSOJGSA-N
XLogP1.30
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide (CID 118878137) is 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc(CO)n1.
What is the InChIKey of 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide?
The InChIKey is DDSWYIFIOLPNTC-XHSDSOJGSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c1-25-19(33)17-7-12(6-13(11-32)27-17)28-21-26-5-4-18(29-21)30-9-14-2-3-15(10-30)31(14)20(34)16-8-22(16,23)24/h4-7,14-16,32H,2-3,8-11H2,1H3,(H,25,33)(H,26,27,28,29)/t14-,15+,16-/m0/s1.
What are the key properties of 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide?
4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-6-(hydroxymethyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 118878137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).