(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

C22H27ClFN5O2 — CID 170745749

IUPAC(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCOc1ccnc2[nH]cc(-c3nc(N4CCN[C@H]([C@](C)(O)C(C)C)C4)c(Cl)cc3F)c12
InChIInChI=1S/C22H27ClFN5O2/c1-12(2)22(3,30)17-11-29(8-7-25-17)21-14(23)9-15(24)19(28-21)13-10-27-20-18(13)16(31-4)5-6-26-20/h5-6,9-10,12,17,25,30H,7-8,11H2,1-4H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyXPNWWEIERWVCFQ-HTAPYJJXSA-N
MW447.94 g/mol
LogP3.61
Rot. Bonds5

About (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (PubChem CID 170745749) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
PubChem CID170745749
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCOc1ccnc2[nH]cc(-c3nc(N4CCN[C@H]([C@](C)(O)C(C)C)C4)c(Cl)cc3F)c12
InChIInChI=1S/C22H27ClFN5O2/c1-12(2)22(3,30)17-11-29(8-7-25-17)21-14(23)9-15(24)19(28-21)13-10-27-20-18(13)16(31-4)5-6-26-20/h5-6,9-10,12,17,25,30H,7-8,11H2,1-4H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyXPNWWEIERWVCFQ-HTAPYJJXSA-N
XLogP3.61
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (CID 170745749) is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is COc1ccnc2[nH]cc(-c3nc(N4CCN[C@H]([C@](C)(O)C(C)C)C4)c(Cl)cc3F)c12.
What is the InChIKey of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The InChIKey is XPNWWEIERWVCFQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-12(2)22(3,30)17-11-29(8-7-25-17)21-14(23)9-15(24)19(28-21)13-10-27-20-18(13)16(31-4)5-6-26-20/h5-6,9-10,12,17,25,30H,7-8,11H2,1-4H3,(H,26,27)/t17-,22+/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol has a molecular weight of 447.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 170745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).