3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide

C33H37ClFN9O2 — CID 134435483

IUPAC3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(CC)CC4)(NC(=O)c4ncc(F)cc4Cl)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C33H37ClFN9O2/c1-3-41-11-13-42(14-12-41)22-33(40-32(45)30-28(34)15-25(35)20-38-30)7-9-43(10-8-33)29-6-5-23(18-37-29)27-16-26(46-4-2)21-44-31(27)24(17-36)19-39-44/h5-6,15-16,18-21H,3-4,7-14,22H2,1-2H3,(H,40,45)
InChIKeyRTLCIAKJZUPMLU-UHFFFAOYSA-N
MW646.17 g/mol
LogP4.26
Rot. Bonds9

About 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide

3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide (PubChem CID 134435483) has the molecular formula C33H37ClFN9O2 and a molecular weight of 646.17 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide
PubChem CID134435483
Molecular FormulaC33H37ClFN9O2
Molecular Weight646.17 g/mol
Exact Mass645.27
IUPAC Name3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(CC)CC4)(NC(=O)c4ncc(F)cc4Cl)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C33H37ClFN9O2/c1-3-41-11-13-42(14-12-41)22-33(40-32(45)30-28(34)15-25(35)20-38-30)7-9-43(10-8-33)29-6-5-23(18-37-29)27-16-26(46-4-2)21-44-31(27)24(17-36)19-39-44/h5-6,15-16,18-21H,3-4,7-14,22H2,1-2H3,(H,40,45)
InChIKeyRTLCIAKJZUPMLU-UHFFFAOYSA-N
XLogP4.26
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide (CID 134435483) is 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(CC)CC4)(NC(=O)c4ncc(F)cc4Cl)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide?
The InChIKey is RTLCIAKJZUPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN9O2/c1-3-41-11-13-42(14-12-41)22-33(40-32(45)30-28(34)15-25(35)20-38-30)7-9-43(10-8-33)29-6-5-23(18-37-29)27-16-26(46-4-2)21-44-31(27)24(17-36)19-39-44/h5-6,15-16,18-21H,3-4,7-14,22H2,1-2H3,(H,40,45).
What are the key properties of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide?
3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide has a molecular weight of 646.17 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 134435483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).