trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C46H40F2N12O2 — CID 142447830

IUPACtrans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(NCc2cccc(F)c2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4c4cnn(C)c4)ncc3c(N)n2)n1
InChIInChI=1S/C46H40F2N12O2/c1-23-6-4-8-35(47)41(23)37-11-26-13-40(58-46(62)32-15-30(32)28-18-54-60(3)22-28)51-20-34(26)44(56-37)52-16-24-7-5-9-36(48)42(24)38-10-25-12-39(50-19-33(25)43(49)55-38)57-45(61)31-14-29(31)27-17-53-59(2)21-27/h4-13,17-22,29-32H,14-16H2,1-3H3,(H2,49,55)(H,52,56)(H,50,57,61)(H,51,58,62)/t29-,30+,31+,32-/m1/s1
InChIKeyXCMFBNFXYLZTSS-OKDNLZPVSA-N
MW830.90 g/mol
LogP7.64
Rot. Bonds11

About trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 142447830) has the molecular formula C46H40F2N12O2 and a molecular weight of 830.90 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID142447830
Molecular FormulaC46H40F2N12O2
Molecular Weight830.90 g/mol
Exact Mass830.34
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(NCc2cccc(F)c2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4c4cnn(C)c4)ncc3c(N)n2)n1
InChIInChI=1S/C46H40F2N12O2/c1-23-6-4-8-35(47)41(23)37-11-26-13-40(58-46(62)32-15-30(32)28-18-54-60(3)22-28)51-20-34(26)44(56-37)52-16-24-7-5-9-36(48)42(24)38-10-25-12-39(50-19-33(25)43(49)55-38)57-45(61)31-14-29(31)27-17-53-59(2)21-27/h4-13,17-22,29-32H,14-16H2,1-3H3,(H2,49,55)(H,52,56)(H,50,57,61)(H,51,58,62)/t29-,30+,31+,32-/m1/s1
InChIKeyXCMFBNFXYLZTSS-OKDNLZPVSA-N
XLogP7.64
TPSA183.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.90
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 142447830) is trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cccc(F)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(NCc2cccc(F)c2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4c4cnn(C)c4)ncc3c(N)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is XCMFBNFXYLZTSS-OKDNLZPVSA-N. The full InChI is InChI=1S/C46H40F2N12O2/c1-23-6-4-8-35(47)41(23)37-11-26-13-40(58-46(62)32-15-30(32)28-18-54-60(3)22-28)51-20-34(26)44(56-37)52-16-24-7-5-9-36(48)42(24)38-10-25-12-39(50-19-33(25)43(49)55-38)57-45(61)31-14-29(31)27-17-53-59(2)21-27/h4-13,17-22,29-32H,14-16H2,1-3H3,(H2,49,55)(H,52,56)(H,50,57,61)(H,51,58,62)/t29-,30+,31+,32-/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 830.90 g/mol, XLogP of 7.64, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[2-fluoro-6-[[[3-(2-fluoro-6-methylphenyl)-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]methyl]phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142447830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).