cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

C44H42N12O4 — CID 142447614

IUPACcis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(C)(O)Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NCC(C)(O)Cc2ccncc2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n2)n1
InChIInChI=1S/C44H42N12O4/c1-43(2,59)14-23-4-6-48-18-31(23)36-11-26-13-38(56-42(58)30-9-28(30)17-46)51-21-34(26)40(54-36)52-22-44(3,60)15-24-5-7-49-19-32(24)35-10-25-12-37(50-20-33(25)39(47)53-35)55-41(57)29-8-27(29)16-45/h4-7,10-13,18-21,27-30,59-60H,8-9,14-15,22H2,1-3H3,(H2,47,53)(H,52,54)(H,50,55,57)(H,51,56,58)/t27-,28+,29+,30-,44?/m1/s1
InChIKeyZDVXNGBDQRCEBV-IXZPFUOSSA-N
MW802.90 g/mol
LogP5.19
Rot. Bonds13

About cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 142447614) has the molecular formula C44H42N12O4 and a molecular weight of 802.90 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID142447614
Molecular FormulaC44H42N12O4
Molecular Weight802.90 g/mol
Exact Mass802.35
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC(C)(O)Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NCC(C)(O)Cc2ccncc2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n2)n1
InChIInChI=1S/C44H42N12O4/c1-43(2,59)14-23-4-6-48-18-31(23)36-11-26-13-38(56-42(58)30-9-28(30)17-46)51-21-34(26)40(54-36)52-22-44(3,60)15-24-5-7-49-19-32(24)35-10-25-12-37(50-20-33(25)39(47)53-35)55-41(57)29-8-27(29)16-45/h4-7,10-13,18-21,27-30,59-60H,8-9,14-15,22H2,1-3H3,(H2,47,53)(H,52,54)(H,50,55,57)(H,51,56,58)/t27-,28+,29+,30-,44?/m1/s1
InChIKeyZDVXNGBDQRCEBV-IXZPFUOSSA-N
XLogP5.19
TPSA261.63 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 142447614) is cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(C)(O)Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NCC(C)(O)Cc2ccncc2-c2cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n2)n1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ZDVXNGBDQRCEBV-IXZPFUOSSA-N. The full InChI is InChI=1S/C44H42N12O4/c1-43(2,59)14-23-4-6-48-18-31(23)36-11-26-13-38(56-42(58)30-9-28(30)17-46)51-21-34(26)40(54-36)52-22-44(3,60)15-24-5-7-49-19-32(24)35-10-25-12-37(50-20-33(25)39(47)53-35)55-41(57)29-8-27(29)16-45/h4-7,10-13,18-21,27-30,59-60H,8-9,14-15,22H2,1-3H3,(H2,47,53)(H,52,54)(H,50,55,57)(H,51,56,58)/t27-,28+,29+,30-,44?/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 802.90 g/mol, XLogP of 5.19, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[4-[3-[[6-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-3-[4-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-2,7-naphthyridin-1-yl]amino]-2-hydroxy-2-methylpropyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 142447614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).