N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide

C29H33FN10O2 — CID 155329796

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2C=CNN3)CC1
InChIInChI=1S/C29H33FN10O2/c1-17-12-25(39-37-17)35-24-13-23-22(8-11-32-38-23)27(36-24)19-6-9-29(42-3,10-7-19)28(41)34-18(2)20-4-5-26(31-14-20)40-16-21(30)15-33-40/h4-5,8,11-16,18-19,32,38H,6-7,9-10H2,1-3H3,(H,34,41)(H2,35,36,37,39)/t18-,19?,29?/m0/s1
InChIKeyDJCGYEXYPOHQHF-PYJILBCDSA-N
MW572.65 g/mol
LogP4.40
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide (PubChem CID 155329796) has the molecular formula C29H33FN10O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
PubChem CID155329796
Molecular FormulaC29H33FN10O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2C=CNN3)CC1
InChIInChI=1S/C29H33FN10O2/c1-17-12-25(39-37-17)35-24-13-23-22(8-11-32-38-23)27(36-24)19-6-9-29(42-3,10-7-19)28(41)34-18(2)20-4-5-26(31-14-20)40-16-21(30)15-33-40/h4-5,8,11-16,18-19,32,38H,6-7,9-10H2,1-3H3,(H,34,41)(H2,35,36,37,39)/t18-,19?,29?/m0/s1
InChIKeyDJCGYEXYPOHQHF-PYJILBCDSA-N
XLogP4.40
TPSA146.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide (CID 155329796) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2C=CNN3)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The InChIKey is DJCGYEXYPOHQHF-PYJILBCDSA-N. The full InChI is InChI=1S/C29H33FN10O2/c1-17-12-25(39-37-17)35-24-13-23-22(8-11-32-38-23)27(36-24)19-6-9-29(42-3,10-7-19)28(41)34-18(2)20-4-5-26(31-14-20)40-16-21(30)15-33-40/h4-5,8,11-16,18-19,32,38H,6-7,9-10H2,1-3H3,(H,34,41)(H2,35,36,37,39)/t18-,19?,29?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dihydropyrido[4,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155329796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).