(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

C34H33ClFN9O3 — CID 24866811

IUPAC(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(Cl)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
InChIInChI=1S/C34H33ClFN9O3/c1-48-34(33(47)40-25-4-7-28-27(17-25)31(42-41-28)23-8-10-37-29(35)16-23)9-11-43(21-34)20-30(46)45-14-12-44(13-15-45)26-5-2-22(3-6-26)32-38-18-24(36)19-39-32/h2-8,10,16-19H,9,11-15,20-21H2,1H3,(H,40,47)(H,41,42)/t34-/m0/s1
InChIKeyKYVAPLRBMOOMIG-UMSFTDKQSA-N
MW670.15 g/mol
LogP4.25
Rot. Bonds8

About (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (PubChem CID 24866811) has the molecular formula C34H33ClFN9O3 and a molecular weight of 670.15 g/mol. Its IUPAC name is (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
PubChem CID24866811
Molecular FormulaC34H33ClFN9O3
Molecular Weight670.15 g/mol
Exact Mass669.24
IUPAC Name(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(Cl)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
InChIInChI=1S/C34H33ClFN9O3/c1-48-34(33(47)40-25-4-7-28-27(17-25)31(42-41-28)23-8-10-37-29(35)16-23)9-11-43(21-34)20-30(46)45-14-12-44(13-15-45)26-5-2-22(3-6-26)32-38-18-24(36)19-39-32/h2-8,10,16-19H,9,11-15,20-21H2,1H3,(H,40,47)(H,41,42)/t34-/m0/s1
InChIKeyKYVAPLRBMOOMIG-UMSFTDKQSA-N
XLogP4.25
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.15
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (CID 24866811) is (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(Cl)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1.
What is the InChIKey of (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The InChIKey is KYVAPLRBMOOMIG-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H33ClFN9O3/c1-48-34(33(47)40-25-4-7-28-27(17-25)31(42-41-28)23-8-10-37-29(35)16-23)9-11-43(21-34)20-30(46)45-14-12-44(13-15-45)26-5-2-22(3-6-26)32-38-18-24(36)19-39-32/h2-8,10,16-19H,9,11-15,20-21H2,1H3,(H,40,47)(H,41,42)/t34-/m0/s1.
What are the key properties of (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide has a molecular weight of 670.15 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 24866811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).