4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one

C32H37FN6O4 — CID 156829372

IUPAC4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C32H37FN6O4/c1-18-29(36-39-14-22(10-27(42-2)30(18)39)32(41)37-15-23(33)11-24(34)16-37)25-9-21-4-3-5-26(31(21)38(25)13-19-6-7-19)43-17-20-8-28(40)35-12-20/h3-5,9-10,14,19-20,23-24H,6-8,11-13,15-17,34H2,1-2H3,(H,35,40)/t20?,23-,24-/m1/s1
InChIKeyDIJJZENEBLRQKH-BPAKYRGESA-N
MW588.68 g/mol
LogP3.71
Rot. Bonds8

About 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one

4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 156829372) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one
PubChem CID156829372
Molecular FormulaC32H37FN6O4
Molecular Weight588.68 g/mol
Exact Mass588.29
IUPAC Name4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C32H37FN6O4/c1-18-29(36-39-14-22(10-27(42-2)30(18)39)32(41)37-15-23(33)11-24(34)16-37)25-9-21-4-3-5-26(31(21)38(25)13-19-6-7-19)43-17-20-8-28(40)35-12-20/h3-5,9-10,14,19-20,23-24H,6-8,11-13,15-17,34H2,1-2H3,(H,35,40)/t20?,23-,24-/m1/s1
InChIKeyDIJJZENEBLRQKH-BPAKYRGESA-N
XLogP3.71
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one (CID 156829372) is 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is DIJJZENEBLRQKH-BPAKYRGESA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-18-29(36-39-14-22(10-27(42-2)30(18)39)32(41)37-15-23(33)11-24(34)16-37)25-9-21-4-3-5-26(31(21)38(25)13-19-6-7-19)43-17-20-8-28(40)35-12-20/h3-5,9-10,14,19-20,23-24H,6-8,11-13,15-17,34H2,1-2H3,(H,35,40)/t20?,23-,24-/m1/s1.
What are the key properties of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one?
4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 588.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 156829372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).