(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol

C38H38N8O4 — CID 129288184

IUPAC(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-c3[nH]nc4c(C5CN(c6cc(-c7n[nH]c8ccc(OC9CC9)cc78)ccn6)C5)cc(OC5CC5)cc34)ccn2)C[C@@H]1O
InChIInChI=1S/C38H38N8O4/c1-48-33-20-46(19-32(33)47)35-13-22(9-11-40-35)37-30-16-27(50-25-4-5-25)15-28(38(30)44-43-37)23-17-45(18-23)34-12-21(8-10-39-34)36-29-14-26(49-24-2-3-24)6-7-31(29)41-42-36/h6-16,23-25,32-33,47H,2-5,17-20H2,1H3,(H,41,42)(H,43,44)/t32-,33-/m0/s1
InChIKeyDBIDJRVDFGQLMW-LQJZCPKCSA-N
MW670.77 g/mol
LogP5.45
Rot. Bonds10

About (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol

(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol (PubChem CID 129288184) has the molecular formula C38H38N8O4 and a molecular weight of 670.77 g/mol. Its IUPAC name is (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol
PubChem CID129288184
Molecular FormulaC38H38N8O4
Molecular Weight670.77 g/mol
Exact Mass670.30
IUPAC Name(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-c3[nH]nc4c(C5CN(c6cc(-c7n[nH]c8ccc(OC9CC9)cc78)ccn6)C5)cc(OC5CC5)cc34)ccn2)C[C@@H]1O
InChIInChI=1S/C38H38N8O4/c1-48-33-20-46(19-32(33)47)35-13-22(9-11-40-35)37-30-16-27(50-25-4-5-25)15-28(38(30)44-43-37)23-17-45(18-23)34-12-21(8-10-39-34)36-29-14-26(49-24-2-3-24)6-7-31(29)41-42-36/h6-16,23-25,32-33,47H,2-5,17-20H2,1H3,(H,41,42)(H,43,44)/t32-,33-/m0/s1
InChIKeyDBIDJRVDFGQLMW-LQJZCPKCSA-N
XLogP5.45
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol (CID 129288184) is (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol is CO[C@H]1CN(c2cc(-c3[nH]nc4c(C5CN(c6cc(-c7n[nH]c8ccc(OC9CC9)cc78)ccn6)C5)cc(OC5CC5)cc34)ccn2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol?
The InChIKey is DBIDJRVDFGQLMW-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H38N8O4/c1-48-33-20-46(19-32(33)47)35-13-22(9-11-40-35)37-30-16-27(50-25-4-5-25)15-28(38(30)44-43-37)23-17-45(18-23)34-12-21(8-10-39-34)36-29-14-26(49-24-2-3-24)6-7-31(29)41-42-36/h6-16,23-25,32-33,47H,2-5,17-20H2,1H3,(H,41,42)(H,43,44)/t32-,33-/m0/s1.
What are the key properties of (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol?
(3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol has a molecular weight of 670.77 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[5-cyclopropyloxy-7-[1-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]azetidin-3-yl]-2H-indazol-3-yl]-2-pyridinyl]-4-methoxypyrrolidin-3-ol is sourced from PubChem (CID 129288184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).