(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

C27H21Cl2N7O3 — CID 25065577

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C27H21Cl2N7O3/c1-30-22-9-6-16(12-33-22)24-34-20-3-2-10-32-25(20)36(24)17-7-4-15(5-8-17)11-21(27(38)39)35-26(37)23-18(28)13-31-14-19(23)29/h2-10,12-14,21H,11H2,1H3,(H,30,33)(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeySXCPGFDPEIOLQN-NRFANRHFSA-N
MW562.42 g/mol
LogP4.65
Rot. Bonds8

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 25065577) has the molecular formula C27H21Cl2N7O3 and a molecular weight of 562.42 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID25065577
Molecular FormulaC27H21Cl2N7O3
Molecular Weight562.42 g/mol
Exact Mass561.11
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C27H21Cl2N7O3/c1-30-22-9-6-16(12-33-22)24-34-20-3-2-10-32-25(20)36(24)17-7-4-15(5-8-17)11-21(27(38)39)35-26(37)23-18(28)13-31-14-19(23)29/h2-10,12-14,21H,11H2,1H3,(H,30,33)(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeySXCPGFDPEIOLQN-NRFANRHFSA-N
XLogP4.65
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (CID 25065577) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is CNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)cn1.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is SXCPGFDPEIOLQN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H21Cl2N7O3/c1-30-22-9-6-16(12-33-22)24-34-20-3-2-10-32-25(20)36(24)17-7-4-15(5-8-17)11-21(27(38)39)35-26(37)23-18(28)13-31-14-19(23)29/h2-10,12-14,21H,11H2,1H3,(H,30,33)(H,35,37)(H,38,39)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 562.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25065577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).